Candidalactone
PubChem CID: 10382109
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| Compound Synonyms | Candidalactone, CHEMBL516842, 6,7-seco-rosane-5(10),15-dien-7-oic acid 6,11-carbolactone, 188987-88-4 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTAKAWMWMVZWTA-LHHVKLHASA-N |
| Fcsp3 | 0.7 |
| Logs | -4.746 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.638 |
| Compound Name | Candidalactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.515928000000001 |
| Inchi | InChI=1S/C20H28O4/c1-6-19(4)10-13(16(21)22)20(5)12-8-7-9-18(2,3)15(12)17(23)24-14(20)11-19/h6,13-14H,1,7-11H2,2-5H3,(H,21,22)/t13-,14-,19+,20-/m0/s1 |
| Smiles | C[C@]1(C[C@H]([C@]2([C@H](C1)OC(=O)C3=C2CCCC3(C)C)C)C(=O)O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vellozia Candida (Plant) Rel Props:Source_db:cmaup_ingredients